(14E)-11-(3-fluorophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C30H21FN2O2S — CID 11842254

IUPAC(14E)-11-(3-fluorophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESC#CCOc1ccc(/C=c2/sc3n(c2=O)C(c2cccc(F)c2)C2=C(N=3)c3ccccc3CC2)cc1
InChIInChI=1S/C30H21FN2O2S/c1-2-16-35-23-13-10-19(11-14-23)17-26-29(34)33-28(21-7-5-8-22(31)18-21)25-15-12-20-6-3-4-9-24(20)27(25)32-30(33)36-26/h1,3-11,13-14,17-18,28H,12,15-16H2/b26-17+
InChIKeyVQXATCMPPPYQJB-YZSQISJMSA-N
MW492.58 g/mol
LogP4.47
Rot. Bonds4

About (14E)-11-(3-fluorophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(14E)-11-(3-fluorophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 11842254) has the molecular formula C30H21FN2O2S and a molecular weight of 492.58 g/mol. Its IUPAC name is (14E)-11-(3-fluorophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

Compound Name(14E)-11-(3-fluorophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID11842254
Molecular FormulaC30H21FN2O2S
Molecular Weight492.58 g/mol
Exact Mass492.13
IUPAC Name(14E)-11-(3-fluorophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESC#CCOc1ccc(/C=c2/sc3n(c2=O)C(c2cccc(F)c2)C2=C(N=3)c3ccccc3CC2)cc1
InChIInChI=1S/C30H21FN2O2S/c1-2-16-35-23-13-10-19(11-14-23)17-26-29(34)33-28(21-7-5-8-22(31)18-21)25-15-12-20-6-3-4-9-24(20)27(25)32-30(33)36-26/h1,3-11,13-14,17-18,28H,12,15-16H2/b26-17+
InChIKeyVQXATCMPPPYQJB-YZSQISJMSA-N
XLogP4.47
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (14E)-11-(3-fluorophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one with MolForge

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Related Compounds

11-(3-nitrophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23774661
4-[[11-(3-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid
CID 3959811
11-(4-fluorophenyl)-14-[(4-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23745502
14-[(4-fluorophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23944695
(11R,14Z)-11-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631049
14-[[4-(dimethylamino)phenyl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23916752
14-[(4-chlorophenyl)methylidene]-11-(4-ethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23774696
(11R,14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-fluorophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631269
(11S,14Z)-14-[(4-methylphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631004
14-[(4-hydroxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3480132
(11S)-14-[(4-methylsulfanylphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129441793
14-[(3-methoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23832509

Frequently Asked Questions

What is the IUPAC name of (14E)-11-(3-fluorophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The IUPAC name of (14E)-11-(3-fluorophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 11842254) is (14E)-11-(3-fluorophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.
What is the SMILES notation for (14E)-11-(3-fluorophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The canonical SMILES for (14E)-11-(3-fluorophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is C#CCOc1ccc(/C=c2/sc3n(c2=O)C(c2cccc(F)c2)C2=C(N=3)c3ccccc3CC2)cc1.
What is the InChIKey of (14E)-11-(3-fluorophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The InChIKey is VQXATCMPPPYQJB-YZSQISJMSA-N. The full InChI is InChI=1S/C30H21FN2O2S/c1-2-16-35-23-13-10-19(11-14-23)17-26-29(34)33-28(21-7-5-8-22(31)18-21)25-15-12-20-6-3-4-9-24(20)27(25)32-30(33)36-26/h1,3-11,13-14,17-18,28H,12,15-16H2/b26-17+.
What are the key properties of (14E)-11-(3-fluorophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
(14E)-11-(3-fluorophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 492.58 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14E)-11-(3-fluorophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 11842254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).